RuntimeError: Job process returned error code 1
Traceback (most recent call last):
File "/usr/local/bin/run_openkim_job.py", line 546, in <module>
execute_in_place(runner, runner_driver, subject, subject_driver, env)
File "/usr/local/bin/run_openkim_job.py", line 396, in execute_in_place
raise RuntimeError(f"Job process returned error code {retcode}")
RuntimeError: Job process returned error code 1
output/pipeline.stdout:
-----------------------
Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]]spacegroup = 160cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]]=========================================
output/pipeline.stderr:
-----------------------
File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 787, in get_forces forces = self._calc.get_forces(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 30, in get_forces return self.get_property('forces', atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 500, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate self.propagate(atoms, properties, system_changes, 0) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 379, in propagate self.initialise_lammps(atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 657, in initialise_lammps self.lmp.command('boundary ' + self.lammpsbc(atoms)) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 581, in command self.lib.lammps_command(self.lmp,cmd) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__ raise self.lmp._lammps_exceptionException: ERROR: Boundary command after simulation box is defined (src/input.cpp:1366)Command exited with non-zero status 1{"realtime":10.08,"usertime":2.77,"systime":4.20,"memmax":224340,"memavg":0}
output/kim.log:
---------------
2023-04-24:11:27:13MDT * 0 * information * 0x30e1ef0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:11:27:13MDT * 1 * information * 0x30e1ef0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-24:11:27:13MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30e1ef0'.2023-04-24:11:27:13MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-24:11:27:13MDT * 0 * information * 0x30e1ef0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:11:27:13MDT * 0 * information * 0x30e2380 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:11:27:13MDT * 1 * information * 0x30e2380 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x30e1ef0_Collections'.2023-04-24:11:27:13MDT * 2 * information * 0x30e1ef0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30e2380'.2023-04-24:11:27:13MDT * 3 * information * 0x30e1ef0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-24:11:27:13MDT * 1 * information * 0x30e1ef0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-24:11:27:13MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30e1ef0'.2023-04-24:11:27:13MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-24:11:27:13MDT * 0 * information * 0x30e1ef0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:11:27:13MDT * 0 * information * 0x30e36a0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:11:27:13MDT * 1 * information * 0x30e36a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x30e1ef0_Collections'.2023-04-24:11:27:13MDT * 2 * information * 0x30e1ef0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30e36a0'.2023-04-24:11:27:13MDT * 3 * information * 0x30e1ef0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-24:11:27:13MDT * 1 * information * 0x30e1ef0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-24:11:27:13MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30e1ef0'.2023-04-24:11:27:13MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.